REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2kjk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKVTYDGVY VLSVKEDVPA AGILHAGDLI TEIDGQSFKS SQEFIDYIHS DATA SEQUENCE KKVGDTVKIK YKHGNKNEEA SIKLTAIDKK GTPGIGITLV DDLEHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.480 4.480 0.001 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 V N 4.760 124.673 119.914 -0.001 0.000 2.359 2 V HA -0.080 4.039 4.120 -0.001 0.000 0.248 2 V C -0.219 175.877 176.094 0.003 0.000 1.091 2 V CA 0.767 63.067 62.300 -0.001 0.000 1.103 2 V CB -1.314 30.507 31.823 -0.003 0.000 1.176 2 V HN -0.019 8.170 8.190 -0.002 0.000 0.488 3 K N 7.789 128.192 120.400 0.005 0.000 2.751 3 K HA 0.045 4.372 4.320 0.011 0.000 0.252 3 K C -0.972 175.637 176.600 0.015 0.000 1.277 3 K CA -0.753 55.540 56.287 0.009 0.000 1.226 3 K CB -1.761 30.744 32.500 0.008 0.000 1.658 3 K HN 0.187 8.439 8.250 0.003 0.000 0.303 4 V N 1.405 121.329 119.914 0.017 0.000 2.655 4 V HA -0.089 4.046 4.120 0.024 0.000 0.300 4 V C 0.139 176.264 176.094 0.052 0.000 1.044 4 V CA 0.545 62.862 62.300 0.028 0.000 1.095 4 V CB 0.908 32.742 31.823 0.019 0.000 0.952 4 V HN -0.326 7.806 8.190 0.012 0.065 0.485 5 T N 5.944 120.538 114.554 0.066 0.000 2.927 5 T HA 0.144 4.545 4.350 0.086 0.000 0.281 5 T C -1.487 173.325 174.700 0.186 0.000 0.998 5 T CA -0.819 61.335 62.100 0.090 0.000 1.019 5 T CB 1.661 70.557 68.868 0.046 0.000 1.061 5 T HN 0.076 8.348 8.240 0.054 0.000 0.518 6 Y N 1.064 121.372 120.300 0.013 0.000 2.988 6 Y HA 0.004 4.568 4.550 0.023 0.000 0.241 6 Y C -2.162 173.763 175.900 0.042 0.000 0.904 6 Y CA -0.082 58.032 58.100 0.025 0.000 1.146 6 Y CB 0.907 39.381 38.460 0.023 0.000 1.178 6 Y HN 0.004 8.367 8.280 0.138 0.000 0.584 7 D N 1.003 121.316 120.400 -0.144 0.000 2.527 7 D HA 0.184 4.710 4.640 -0.190 0.000 0.242 7 D C -0.524 175.687 176.300 -0.148 0.000 1.285 7 D CA 0.146 54.061 54.000 -0.141 0.000 0.886 7 D CB 0.968 41.743 40.800 -0.041 0.000 1.402 7 D HN -0.099 8.224 8.370 -0.078 0.000 0.528 8 G N -0.291 108.400 108.800 -0.181 0.000 2.624 8 G HA2 0.224 4.104 3.960 -0.132 0.000 0.217 8 G HA3 0.224 4.110 3.960 -0.123 0.000 0.217 8 G C -1.849 172.884 174.900 -0.278 0.000 1.506 8 G CA -0.662 44.342 45.100 -0.161 0.000 1.072 8 G HN -0.299 7.861 8.290 -0.218 0.000 0.568 9 V N -0.286 119.475 119.914 -0.254 0.000 2.588 9 V HA 0.393 4.104 4.120 -0.681 0.000 0.304 9 V C -1.716 174.246 176.094 -0.222 0.000 1.042 9 V CA -1.499 60.575 62.300 -0.376 0.000 0.877 9 V CB 2.273 33.994 31.823 -0.170 0.000 0.996 9 V HN -0.363 7.740 8.190 -0.146 0.000 0.425 10 Y N 5.735 126.020 120.300 -0.026 0.000 2.301 10 Y HA 0.278 4.808 4.550 -0.034 0.000 0.325 10 Y C -0.051 175.837 175.900 -0.021 0.000 1.203 10 Y CA -2.070 56.013 58.100 -0.029 0.000 1.255 10 Y CB 0.996 39.438 38.460 -0.030 0.000 1.232 10 Y HN 0.447 8.174 8.280 -0.922 0.000 0.501 11 V N 0.338 120.325 119.914 0.122 0.000 2.407 11 V HA -0.029 4.115 4.120 0.040 0.000 0.278 11 V C 0.171 176.281 176.094 0.026 0.000 1.037 11 V CA 0.066 62.392 62.300 0.042 0.000 0.900 11 V CB 0.144 31.964 31.823 -0.006 0.000 0.983 11 V HN 0.415 8.685 8.190 0.134 0.000 0.459 12 L N 9.485 130.718 121.223 0.016 0.000 2.131 12 L HA 0.015 4.362 4.340 0.012 0.000 0.206 12 L C -0.426 176.428 176.870 -0.026 0.000 1.087 12 L CA 1.911 56.752 54.840 0.002 0.000 0.767 12 L CB 1.168 43.228 42.059 0.002 0.000 0.917 12 L HN 0.858 8.993 8.230 0.017 0.105 0.441 13 S N -6.122 109.557 115.700 -0.035 0.000 2.595 13 S HA 0.107 4.528 4.470 -0.081 0.000 0.270 13 S C -2.598 171.972 174.600 -0.050 0.000 1.145 13 S CA -0.481 57.688 58.200 -0.052 0.000 0.825 13 S CB 1.259 64.440 63.200 -0.031 0.000 1.107 13 S HN -0.717 7.579 8.310 -0.024 0.000 0.461 14 V N 2.925 122.805 119.914 -0.057 0.000 2.482 14 V HA 0.113 4.220 4.120 -0.022 0.000 0.295 14 V C -1.150 174.940 176.094 -0.007 0.000 1.026 14 V CA -0.665 61.615 62.300 -0.033 0.000 0.856 14 V CB 2.223 34.019 31.823 -0.045 0.000 1.001 14 V HN 0.204 8.355 8.190 -0.066 0.000 0.424 15 K N 6.950 127.350 120.400 -0.000 0.000 2.336 15 K HA 0.066 4.389 4.320 0.006 0.000 0.290 15 K C 0.114 176.722 176.600 0.013 0.000 1.067 15 K CA -1.472 54.819 56.287 0.006 0.000 0.962 15 K CB -1.054 31.449 32.500 0.005 0.000 1.008 15 K HN 0.177 8.426 8.250 -0.002 0.000 0.467 16 E N 5.606 125.818 120.200 0.020 0.000 2.950 16 E HA -0.175 4.192 4.350 0.028 0.000 0.312 16 E C -0.926 175.683 176.600 0.016 0.000 1.258 16 E CA 1.036 57.450 56.400 0.024 0.000 1.363 16 E CB -1.482 28.236 29.700 0.031 0.000 1.109 16 E HN 0.440 8.812 8.360 0.020 0.000 0.484 17 D N 0.085 120.493 120.400 0.014 0.000 4.301 17 D HA -0.047 4.599 4.640 0.011 0.000 0.244 17 D C -1.888 174.419 176.300 0.011 0.000 1.450 17 D CA 0.910 54.916 54.000 0.011 0.000 0.805 17 D CB 0.401 41.206 40.800 0.009 0.000 1.354 17 D HN 0.344 8.658 8.370 0.014 0.064 0.861 18 V N -5.343 114.578 119.914 0.013 0.000 3.216 18 V HA 0.610 4.738 4.120 0.013 0.000 0.302 18 V C -1.887 174.217 176.094 0.016 0.000 1.286 18 V CA -3.813 58.496 62.300 0.014 0.000 1.048 18 V CB 0.957 32.789 31.823 0.014 0.000 1.081 18 V HN -0.644 7.554 8.190 0.014 0.000 0.442 19 P HA -0.217 4.216 4.420 0.021 0.000 0.217 19 P C -0.294 177.020 177.300 0.023 0.000 1.148 19 P CA 2.502 65.616 63.100 0.024 0.000 0.834 19 P CB 0.002 31.720 31.700 0.030 0.000 0.783 20 A N -3.719 119.113 122.820 0.020 0.000 2.070 20 A HA -0.091 4.233 4.320 0.006 0.000 0.220 20 A C -0.123 177.462 177.584 0.002 0.000 1.159 20 A CA 0.312 52.354 52.037 0.008 0.000 0.656 20 A CB -0.287 18.716 19.000 0.005 0.000 0.800 20 A HN -0.220 7.917 8.150 0.023 0.027 0.453 21 A N -1.863 120.963 122.820 0.011 0.000 2.522 21 A HA -0.166 4.166 4.320 0.021 0.000 0.256 21 A C 0.374 177.963 177.584 0.008 0.000 1.086 21 A CA 0.942 52.987 52.037 0.014 0.000 0.763 21 A CB -0.326 18.683 19.000 0.016 0.000 1.024 21 A HN -0.257 7.732 8.150 0.014 0.170 0.502 22 G N 2.849 111.650 108.800 0.002 0.000 2.195 22 G HA2 -0.332 3.614 3.960 -0.023 0.000 0.246 22 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.246 22 G C -0.394 174.501 174.900 -0.008 0.000 0.984 22 G CA 0.701 45.795 45.100 -0.009 0.000 0.633 22 G HN 0.485 8.780 8.290 0.008 0.000 0.525 23 I N -1.196 119.371 120.570 -0.006 0.000 3.366 23 I HA 0.025 4.223 4.170 0.048 0.000 0.267 23 I C -0.344 175.731 176.117 -0.070 0.000 1.149 23 I CA 1.099 62.405 61.300 0.009 0.000 1.436 23 I CB 1.788 39.804 38.000 0.026 0.000 1.379 23 I HN -0.416 7.704 8.210 -0.008 0.085 0.460 24 L N -1.949 119.199 121.223 -0.125 0.000 2.334 24 L HA 0.259 4.373 4.340 -0.377 0.000 0.273 24 L C -2.033 174.808 176.870 -0.047 0.000 1.013 24 L CA -0.964 53.742 54.840 -0.224 0.000 0.816 24 L CB 2.946 44.848 42.059 -0.261 0.000 1.278 24 L HN -0.340 7.847 8.230 -0.071 0.000 0.431 25 H N 0.617 119.600 119.070 -0.145 0.000 2.895 25 H HA 0.172 4.696 4.556 -0.054 0.000 0.373 25 H C -1.445 173.884 175.328 0.002 0.000 1.174 25 H CA -1.346 54.664 56.048 -0.063 0.000 1.144 25 H CB 3.382 33.095 29.762 -0.082 0.000 1.793 25 H HN 0.074 8.323 8.280 -0.052 0.000 0.551 26 A N 3.552 125.896 122.820 -0.793 0.000 2.540 26 A HA -0.360 3.823 4.320 -0.229 0.000 0.239 26 A C -0.136 177.320 177.584 -0.214 0.000 1.061 26 A CA 1.530 53.302 52.037 -0.441 0.000 0.758 26 A CB -0.336 18.392 19.000 -0.453 0.000 0.991 26 A HN 0.563 7.901 8.150 -1.353 0.000 0.502 27 G N 3.818 112.583 108.800 -0.059 0.000 2.195 27 G HA2 -0.418 3.540 3.960 -0.004 0.000 0.246 27 G HA3 -0.418 3.555 3.960 0.022 0.000 0.246 27 G C -0.460 174.482 174.900 0.070 0.000 0.984 27 G CA -0.441 44.666 45.100 0.012 0.000 0.633 27 G HN 0.503 8.762 8.290 -0.052 0.000 0.525 28 D N 0.610 121.071 120.400 0.101 0.000 2.362 28 D HA -0.034 4.726 4.640 0.201 0.000 0.242 28 D C -1.300 175.066 176.300 0.109 0.000 1.132 28 D CA 0.395 54.483 54.000 0.148 0.000 0.907 28 D CB 1.366 42.229 40.800 0.104 0.000 1.195 28 D HN -0.578 7.746 8.370 0.053 0.078 0.429 29 L N 1.636 122.937 121.223 0.131 0.000 2.349 29 L HA 0.520 5.153 4.340 0.092 -0.238 0.278 29 L C -0.464 176.454 176.870 0.080 0.000 0.996 29 L CA -0.957 53.942 54.840 0.098 0.000 0.825 29 L CB 1.603 43.715 42.059 0.087 0.000 1.243 29 L HN -0.430 7.902 8.230 0.170 0.000 0.412 30 I N 2.854 123.426 120.570 0.004 0.000 2.395 30 I HA 0.153 4.471 4.170 0.082 -0.098 0.289 30 I C 0.637 176.711 176.117 -0.070 0.000 1.023 30 I CA 0.246 61.528 61.300 -0.031 0.000 1.350 30 I CB 0.514 38.402 38.000 -0.187 0.000 1.409 30 I HN -0.213 7.980 8.210 -0.028 0.000 0.507 31 T N 5.626 120.147 114.554 -0.055 0.000 3.004 31 T HA -0.010 4.299 4.350 -0.068 0.000 0.243 31 T C 0.637 175.278 174.700 -0.097 0.000 1.020 31 T CA 0.593 62.653 62.100 -0.066 0.000 1.145 31 T CB 1.122 69.966 68.868 -0.040 0.000 0.876 31 T HN 0.947 9.063 8.240 -0.021 0.111 0.449 32 E N -0.381 119.747 120.200 -0.119 0.000 2.412 32 E HA 0.305 4.565 4.350 -0.148 0.000 0.279 32 E C -2.820 173.663 176.600 -0.195 0.000 0.984 32 E CA -0.655 55.658 56.400 -0.144 0.000 0.788 32 E CB 3.698 33.333 29.700 -0.108 0.000 1.277 32 E HN -0.730 7.567 8.360 -0.105 0.000 0.455 33 I N 0.881 121.311 120.570 -0.233 0.000 2.534 33 I HA 0.531 4.724 4.170 -0.243 -0.169 0.288 33 I C -0.390 175.520 176.117 -0.345 0.000 1.077 33 I CA -0.867 60.249 61.300 -0.307 0.000 1.051 33 I CB 2.825 40.587 38.000 -0.398 0.000 1.234 33 I HN 0.325 8.413 8.210 -0.204 0.000 0.425 34 D N 6.849 127.086 120.400 -0.272 0.000 2.913 34 D HA -0.344 4.235 4.640 -0.101 0.000 0.228 34 D C 0.291 176.512 176.300 -0.131 0.000 1.180 34 D CA 2.171 56.058 54.000 -0.189 0.000 0.761 34 D CB -0.795 39.857 40.800 -0.245 0.000 1.085 34 D HN 0.837 9.083 8.370 -0.207 0.000 0.420 35 G N -6.167 102.550 108.800 -0.137 0.000 2.175 35 G HA2 -0.443 3.452 3.960 -0.108 0.000 0.265 35 G HA3 -0.443 3.468 3.960 -0.081 0.000 0.265 35 G C -0.109 174.713 174.900 -0.131 0.000 0.979 35 G CA 0.406 45.440 45.100 -0.109 0.000 0.663 35 G HN 0.338 8.461 8.290 -0.155 0.074 0.533 36 Q N 0.863 120.573 119.800 -0.150 0.000 2.267 36 Q HA 0.179 4.390 4.340 -0.215 0.000 0.255 36 Q C -1.236 174.620 176.000 -0.240 0.000 0.923 36 Q CA -0.579 55.130 55.803 -0.157 0.000 0.925 36 Q CB 1.052 29.842 28.738 0.085 0.000 1.195 36 Q HN 0.184 8.148 8.270 -0.190 0.193 0.417 37 S N 0.758 116.105 115.700 -0.587 0.000 2.570 37 S HA 0.186 4.661 4.470 -0.171 -0.109 0.270 37 S C -1.893 172.093 174.600 -1.023 0.000 1.149 37 S CA -1.355 56.555 58.200 -0.483 0.000 0.837 37 S CB 1.160 64.215 63.200 -0.243 0.000 1.124 37 S HN 0.137 7.938 8.310 -0.849 0.000 0.465 38 F N 1.029 121.010 119.950 0.051 0.000 2.828 38 F HA 0.250 4.798 4.527 0.036 0.000 0.368 38 F C -0.475 175.343 175.800 0.030 0.000 0.877 38 F CA 0.808 58.833 58.000 0.042 0.000 1.071 38 F CB 2.203 41.233 39.000 0.051 0.000 1.006 38 F HN 0.301 8.641 8.300 0.067 0.000 0.598 39 K N -1.519 118.988 120.400 0.179 0.000 2.023 39 K HA 0.125 4.490 4.320 0.076 0.000 0.310 39 K C -1.489 175.155 176.600 0.072 0.000 1.445 39 K CA 0.030 56.381 56.287 0.107 0.000 0.732 39 K CB 0.924 33.492 32.500 0.112 0.000 3.390 39 K HN -0.753 7.739 8.250 0.186 -0.130 1.134 40 S N -1.572 114.172 115.700 0.073 0.000 3.124 40 S HA 0.214 4.695 4.470 0.019 0.000 0.234 40 S C 1.670 176.308 174.600 0.063 0.000 1.045 40 S CA -0.458 57.767 58.200 0.041 0.000 1.200 40 S CB 1.207 64.421 63.200 0.024 0.000 1.186 40 S HN -0.227 8.135 8.310 0.086 0.000 0.617 41 S N 2.847 118.568 115.700 0.036 0.000 2.370 41 S HA -0.373 4.145 4.470 0.080 0.000 0.226 41 S C 2.062 176.743 174.600 0.135 0.000 1.033 41 S CA 3.711 61.952 58.200 0.069 0.000 1.011 41 S CB -0.460 62.746 63.200 0.010 0.000 0.852 41 S HN 0.514 8.825 8.310 0.001 0.000 0.457 42 Q N -0.538 119.323 119.800 0.101 0.000 2.248 42 Q HA -0.304 4.081 4.340 0.075 0.000 0.208 42 Q C 1.663 177.745 176.000 0.136 0.000 0.984 42 Q CA 2.890 58.751 55.803 0.096 0.000 0.875 42 Q CB -0.483 28.302 28.738 0.078 0.000 0.910 42 Q HN 0.402 8.711 8.270 0.078 0.008 0.433 43 E N -0.496 119.823 120.200 0.200 0.000 2.118 43 E HA -0.309 4.418 4.350 0.337 -0.175 0.195 43 E C 1.823 178.663 176.600 0.400 0.000 0.992 43 E CA 2.461 59.059 56.400 0.330 0.000 0.804 43 E CB -0.536 29.359 29.700 0.325 0.000 0.741 43 E HN -0.275 8.030 8.360 0.170 0.156 0.458 44 F N 1.328 121.374 119.950 0.160 0.000 2.113 44 F HA -0.238 4.413 4.527 0.208 0.000 0.297 44 F C 1.223 177.134 175.800 0.185 0.000 1.103 44 F CA 1.343 59.443 58.000 0.166 0.000 1.248 44 F CB 0.054 39.106 39.000 0.088 0.000 0.999 44 F HN -0.318 8.076 8.300 0.373 0.130 0.475 45 I N -1.692 118.836 120.570 -0.069 0.000 2.315 45 I HA -0.593 3.331 4.170 -0.410 0.000 0.251 45 I C 1.767 177.824 176.117 -0.099 0.000 1.125 45 I CA 3.483 64.662 61.300 -0.202 0.000 1.392 45 I CB -0.736 37.206 38.000 -0.098 0.000 1.065 45 I HN -0.594 7.672 8.210 0.093 0.000 0.424 46 D N -1.189 119.211 120.400 0.001 0.000 2.149 46 D HA -0.265 4.333 4.640 -0.069 0.000 0.201 46 D C 2.258 178.595 176.300 0.061 0.000 0.972 46 D CA 3.142 57.132 54.000 -0.017 0.000 0.835 46 D CB -0.165 40.566 40.800 -0.113 0.000 0.966 46 D HN -0.442 7.839 8.370 0.066 0.128 0.476 47 Y N 0.972 121.326 120.300 0.090 0.000 2.133 47 Y HA -0.368 4.285 4.550 0.172 0.000 0.287 47 Y C 1.520 177.451 175.900 0.051 0.000 1.134 47 Y CA 3.444 61.636 58.100 0.152 0.000 1.133 47 Y CB 0.228 38.873 38.460 0.308 0.000 0.987 47 Y HN -0.684 7.702 8.280 0.351 0.105 0.502 48 I N -4.662 115.890 120.570 -0.030 0.000 2.454 48 I HA -0.525 3.565 4.170 -0.134 0.000 0.254 48 I C 1.395 177.419 176.117 -0.155 0.000 1.156 48 I CA 3.089 64.305 61.300 -0.140 0.000 1.433 48 I CB -0.279 37.564 38.000 -0.261 0.000 1.082 48 I HN -0.456 7.761 8.210 0.012 0.000 0.432 49 H N -1.079 117.870 119.070 -0.202 0.000 2.547 49 H HA 0.029 4.500 4.556 -0.143 0.000 0.272 49 H C 0.980 176.207 175.328 -0.167 0.000 0.971 49 H CA 2.338 58.289 56.048 -0.162 0.000 1.245 49 H CB 1.497 31.177 29.762 -0.136 0.000 1.440 49 H HN -0.583 7.562 8.280 -0.010 0.129 0.540 50 S N -1.797 113.825 115.700 -0.131 0.000 2.527 50 S HA -0.068 4.344 4.470 -0.098 0.000 0.222 50 S C -0.038 174.423 174.600 -0.231 0.000 0.985 50 S CA 1.739 59.847 58.200 -0.153 0.000 0.921 50 S CB 0.667 63.797 63.200 -0.117 0.000 0.772 50 S HN -0.131 7.984 8.310 -0.123 0.121 0.529 51 K N -0.189 120.023 120.400 -0.312 0.000 2.632 51 K HA 0.097 4.288 4.320 -0.214 0.000 0.267 51 K C -0.848 175.631 176.600 -0.201 0.000 1.028 51 K CA -1.381 54.746 56.287 -0.266 0.000 1.045 51 K CB 1.370 33.666 32.500 -0.340 0.000 1.400 51 K HN -0.835 7.158 8.250 -0.347 0.049 0.522 52 K N -1.648 118.667 120.400 -0.142 0.000 2.443 52 K HA 0.276 4.516 4.320 -0.133 0.000 0.251 52 K C -0.744 175.809 176.600 -0.077 0.000 0.972 52 K CA -2.184 54.036 56.287 -0.111 0.000 0.833 52 K CB 3.390 35.839 32.500 -0.084 0.000 1.317 52 K HN 0.037 8.500 8.250 -0.125 -0.287 0.441 53 V N -1.084 118.791 119.914 -0.066 0.000 2.763 53 V HA -0.242 3.856 4.120 -0.037 0.000 0.306 53 V C 1.054 177.132 176.094 -0.025 0.000 1.059 53 V CA 1.840 64.116 62.300 -0.041 0.000 1.138 53 V CB -0.422 31.378 31.823 -0.038 0.000 0.940 53 V HN 0.405 8.550 8.190 -0.075 0.000 0.489 54 G N 6.516 115.310 108.800 -0.011 0.000 2.217 54 G HA2 -0.314 3.648 3.960 0.004 0.000 0.246 54 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.246 54 G C 0.112 175.016 174.900 0.006 0.000 0.990 54 G CA 0.102 45.201 45.100 -0.002 0.000 0.627 54 G HN 0.184 8.470 8.290 -0.008 0.000 0.522 55 D N 2.296 122.697 120.400 0.002 0.000 2.274 55 D HA 0.064 4.714 4.640 0.015 0.000 0.256 55 D C -0.713 175.612 176.300 0.041 0.000 1.274 55 D CA 1.028 55.038 54.000 0.015 0.000 0.998 55 D CB 0.460 41.259 40.800 -0.002 0.000 1.139 55 D HN -0.581 7.689 8.370 -0.010 0.095 0.540 56 T N -5.781 108.814 114.554 0.067 0.000 2.900 56 T HA 0.362 4.764 4.350 0.087 0.000 0.303 56 T C -1.557 173.236 174.700 0.154 0.000 1.142 56 T CA -1.904 60.252 62.100 0.093 0.000 1.007 56 T CB 2.981 71.893 68.868 0.074 0.000 1.156 56 T HN -0.143 8.138 8.240 0.069 0.000 0.490 57 V N 0.558 120.573 119.914 0.169 0.000 3.049 57 V HA 0.387 4.674 4.120 0.279 0.000 0.309 57 V C -2.682 173.490 176.094 0.130 0.000 1.148 57 V CA -2.505 59.931 62.300 0.227 0.000 0.990 57 V CB 3.244 35.272 31.823 0.341 0.000 1.039 57 V HN 0.308 8.579 8.190 0.134 0.000 0.430 58 K N 5.009 125.453 120.400 0.073 0.000 2.483 58 K HA 0.283 4.632 4.320 0.049 0.000 0.256 58 K C -1.381 175.208 176.600 -0.019 0.000 0.961 58 K CA -1.147 55.156 56.287 0.027 0.000 0.873 58 K CB 1.634 34.137 32.500 0.004 0.000 1.107 58 K HN 0.551 9.210 8.250 0.053 -0.377 0.432 59 I N 5.386 125.971 120.570 0.024 0.000 2.385 59 I HA 0.105 4.213 4.170 -0.103 0.000 0.294 59 I C -1.502 174.638 176.117 0.038 0.000 0.988 59 I CA -0.554 60.749 61.300 0.006 0.000 1.265 59 I CB 1.838 39.883 38.000 0.074 0.000 1.388 59 I HN 0.163 8.414 8.210 0.068 0.000 0.480 60 K N 6.488 126.874 120.400 -0.022 0.000 2.367 60 K HA 0.379 4.642 4.320 -0.096 0.000 0.263 60 K C -1.883 174.732 176.600 0.024 0.000 1.000 60 K CA -1.119 55.138 56.287 -0.050 0.000 0.891 60 K CB 1.625 34.077 32.500 -0.080 0.000 1.117 60 K HN 0.788 8.986 8.250 -0.086 0.000 0.443 61 Y N 3.208 123.475 120.300 -0.055 0.000 2.597 61 Y HA 0.658 5.276 4.550 -0.047 -0.096 0.340 61 Y C -3.138 172.768 175.900 0.010 0.000 1.097 61 Y CA -2.662 55.418 58.100 -0.033 0.000 1.037 61 Y CB 3.932 42.371 38.460 -0.035 0.000 1.305 61 Y HN 0.176 8.238 8.280 -0.365 0.000 0.463 62 K N -0.434 120.056 120.400 0.150 0.000 2.502 62 K HA 0.425 4.822 4.320 -0.044 -0.104 0.254 62 K C -1.321 175.423 176.600 0.240 0.000 0.947 62 K CA -1.533 54.806 56.287 0.086 0.000 0.834 62 K CB 2.242 34.769 32.500 0.045 0.000 1.112 62 K HN -0.194 8.196 8.250 0.233 0.000 0.427 63 H N 6.493 125.670 119.070 0.179 0.000 2.911 63 H HA 0.072 4.842 4.556 0.201 -0.094 0.273 63 H C 0.387 175.780 175.328 0.107 0.000 1.157 63 H CA 0.499 56.660 56.048 0.188 0.000 1.402 63 H CB 0.251 30.147 29.762 0.224 0.000 1.463 63 H HN -0.328 8.111 8.280 0.266 0.000 0.475 64 G N 9.213 117.865 108.800 -0.248 0.000 2.652 64 G HA2 -0.420 3.433 3.960 -0.178 0.000 0.278 64 G HA3 -0.420 3.413 3.960 -0.211 0.000 0.278 64 G C -0.417 174.461 174.900 -0.037 0.000 1.263 64 G CA 1.039 46.031 45.100 -0.180 0.000 0.966 64 G HN -0.096 8.082 8.290 -0.187 0.000 0.544 65 N N 3.796 122.486 118.700 -0.016 0.000 2.184 65 N HA 0.209 4.964 4.740 0.024 0.000 0.206 65 N C -0.696 174.823 175.510 0.014 0.000 1.151 65 N CA -0.001 53.055 53.050 0.009 0.000 0.878 65 N CB 1.368 39.856 38.487 0.002 0.000 1.014 65 N HN 0.293 8.659 8.380 -0.025 0.000 0.512 66 K N 1.321 121.732 120.400 0.020 0.000 2.206 66 K HA 0.201 4.523 4.320 0.003 0.000 0.264 66 K C -1.759 174.838 176.600 -0.005 0.000 0.967 66 K CA -0.918 55.377 56.287 0.013 0.000 0.844 66 K CB 0.990 33.506 32.500 0.027 0.000 1.099 66 K HN -0.848 7.417 8.250 0.025 0.000 0.441 67 N N 3.227 121.905 118.700 -0.037 0.000 2.411 67 N HA -0.064 4.617 4.740 -0.100 0.000 0.259 67 N C -0.707 174.708 175.510 -0.157 0.000 1.103 67 N CA -0.023 52.972 53.050 -0.092 0.000 0.954 67 N CB 0.463 38.907 38.487 -0.072 0.000 1.085 67 N HN 0.294 8.657 8.380 -0.028 0.000 0.485 68 E N 5.394 125.401 120.200 -0.322 0.000 2.244 68 E HA 0.258 4.462 4.350 -0.245 0.000 0.266 68 E C -2.429 173.781 176.600 -0.649 0.000 0.914 68 E CA -1.139 55.001 56.400 -0.434 0.000 0.794 68 E CB 3.668 33.104 29.700 -0.439 0.000 1.210 68 E HN 0.014 8.143 8.360 -0.384 0.000 0.414 69 E N 1.505 121.483 120.200 -0.370 0.000 2.275 69 E HA 0.483 4.792 4.350 -0.289 -0.132 0.270 69 E C -1.705 174.869 176.600 -0.044 0.000 0.882 69 E CA -1.218 55.048 56.400 -0.223 0.000 0.758 69 E CB 2.519 32.143 29.700 -0.127 0.000 1.195 69 E HN 0.244 8.462 8.360 -0.236 0.000 0.419 70 A N 4.854 127.730 122.820 0.094 0.000 2.572 70 A HA 0.355 4.722 4.320 0.079 0.000 0.295 70 A C -2.695 174.960 177.584 0.119 0.000 1.072 70 A CA -0.581 51.536 52.037 0.134 0.000 0.691 70 A CB 2.858 21.991 19.000 0.222 0.000 1.291 70 A HN 0.210 8.440 8.150 0.133 0.000 0.404 71 S N -0.028 115.725 115.700 0.088 0.000 2.521 71 S HA 0.741 5.377 4.470 0.095 -0.109 0.295 71 S C -1.194 173.453 174.600 0.078 0.000 1.098 71 S CA -1.736 56.514 58.200 0.082 0.000 0.999 71 S CB 1.102 64.341 63.200 0.065 0.000 1.034 71 S HN 0.036 8.392 8.310 0.076 0.000 0.483 72 I N 3.257 123.879 120.570 0.087 0.000 2.689 72 I HA 0.454 4.660 4.170 0.061 0.000 0.299 72 I C -1.873 174.289 176.117 0.074 0.000 1.059 72 I CA -2.570 58.775 61.300 0.074 0.000 1.055 72 I CB 2.888 40.932 38.000 0.073 0.000 1.243 72 I HN 0.009 8.281 8.210 0.104 0.000 0.425 73 K N 3.752 124.186 120.400 0.056 0.000 2.298 73 K HA -0.019 4.333 4.320 0.053 0.000 0.280 73 K C 0.178 176.806 176.600 0.046 0.000 1.032 73 K CA -0.443 55.873 56.287 0.048 0.000 0.958 73 K CB 0.619 33.140 32.500 0.034 0.000 0.978 73 K HN -0.022 8.257 8.250 0.048 0.000 0.472 74 L N 4.462 125.711 121.223 0.043 0.000 2.461 74 L HA 0.019 4.385 4.340 0.043 0.000 0.272 74 L C -0.614 176.265 176.870 0.015 0.000 1.197 74 L CA 0.737 55.595 54.840 0.031 0.000 0.836 74 L CB 0.295 42.363 42.059 0.015 0.000 1.105 74 L HN -0.199 8.057 8.230 0.044 0.000 0.477 75 T N -2.864 111.695 114.554 0.009 0.000 2.864 75 T HA 0.082 4.432 4.350 -0.000 0.000 0.299 75 T C -1.756 172.940 174.700 -0.007 0.000 1.166 75 T CA -2.311 59.791 62.100 0.002 0.000 1.007 75 T CB 3.387 72.261 68.868 0.009 0.000 1.219 75 T HN -0.365 7.882 8.240 0.012 0.000 0.506 76 A N 1.819 124.633 122.820 -0.009 0.000 2.366 76 A HA 0.143 4.450 4.320 -0.021 0.000 0.272 76 A C -0.227 177.353 177.584 -0.008 0.000 1.135 76 A CA -0.251 51.778 52.037 -0.014 0.000 0.804 76 A CB 0.275 19.267 19.000 -0.014 0.000 1.064 76 A HN 0.487 8.633 8.150 -0.007 0.000 0.499 77 I N -0.451 120.114 120.570 -0.008 0.000 3.366 77 I HA 0.198 4.367 4.170 -0.001 0.000 0.267 77 I C 0.192 176.307 176.117 -0.002 0.000 1.149 77 I CA 0.010 61.308 61.300 -0.004 0.000 1.436 77 I CB 1.051 39.049 38.000 -0.004 0.000 1.379 77 I HN 0.246 8.449 8.210 -0.013 0.000 0.460 78 D N 0.756 121.155 120.400 -0.002 0.000 2.332 78 D HA 0.164 4.805 4.640 0.003 0.000 0.252 78 D C 0.837 177.137 176.300 0.000 0.000 1.050 78 D CA -1.789 52.213 54.000 0.002 0.000 0.970 78 D CB 1.561 42.366 40.800 0.009 0.000 1.141 78 D HN -0.407 7.960 8.370 -0.005 0.000 0.485 79 K N -0.671 119.731 120.400 0.003 0.000 2.160 79 K HA -0.332 3.988 4.320 -0.000 0.000 0.206 79 K C 0.588 177.188 176.600 -0.000 0.000 1.047 79 K CA 2.210 58.498 56.287 0.002 0.000 0.930 79 K CB -0.397 32.106 32.500 0.005 0.000 0.720 79 K HN 0.274 8.528 8.250 0.006 0.000 0.450 80 K N -1.116 119.286 120.400 0.003 0.000 2.522 80 K HA -0.046 4.272 4.320 -0.003 0.000 0.194 80 K C -0.168 176.421 176.600 -0.019 0.000 1.026 80 K CA -0.910 55.376 56.287 -0.001 0.000 1.119 80 K CB -0.551 31.958 32.500 0.015 0.000 0.856 80 K HN -0.481 7.796 8.250 0.008 -0.023 0.513 81 G N 0.286 109.074 108.800 -0.019 0.000 2.366 81 G HA2 -0.387 3.591 3.960 -0.025 0.000 0.299 81 G HA3 -0.387 3.552 3.960 -0.035 0.000 0.299 81 G C -0.222 174.646 174.900 -0.053 0.000 1.020 81 G CA 0.664 45.745 45.100 -0.032 0.000 1.026 81 G HN -0.138 7.924 8.290 -0.012 0.220 0.512 82 T N 3.342 117.870 114.554 -0.043 0.000 2.761 82 T HA 0.161 4.434 4.350 -0.128 0.000 0.296 82 T C -1.576 173.084 174.700 -0.067 0.000 0.934 82 T CA -0.297 61.763 62.100 -0.066 0.000 1.091 82 T CB 0.338 69.207 68.868 0.002 0.000 0.896 82 T HN 0.182 8.880 8.240 -0.022 -0.472 0.515 83 P HA -0.193 4.346 4.420 -0.049 -0.149 0.264 83 P C -0.884 176.383 177.300 -0.054 0.000 1.193 83 P CA -0.310 62.746 63.100 -0.072 0.000 0.763 83 P CB 0.498 32.138 31.700 -0.100 0.000 0.810 84 G N 1.228 110.016 108.800 -0.020 0.000 2.329 84 G HA2 -0.086 3.888 3.960 0.023 0.000 0.308 84 G HA3 -0.086 3.852 3.960 -0.038 0.000 0.308 84 G C -2.271 172.637 174.900 0.014 0.000 1.587 84 G CA -0.610 44.487 45.100 -0.006 0.000 0.978 84 G HN -0.633 7.651 8.290 -0.011 0.000 0.685 85 I N -6.088 114.507 120.570 0.042 0.000 3.378 85 I HA 0.240 4.428 4.170 0.031 0.000 0.284 85 I C 0.578 176.709 176.117 0.024 0.000 1.157 85 I CA -0.677 60.647 61.300 0.039 0.000 1.193 85 I CB 0.518 38.554 38.000 0.059 0.000 1.461 85 I HN 0.127 8.377 8.210 0.068 0.000 0.674 86 G N 0.968 109.780 108.800 0.019 0.000 2.922 86 G HA2 0.230 4.194 3.960 0.007 0.000 0.335 86 G HA3 0.230 4.195 3.960 0.008 0.000 0.335 86 G C -1.705 173.202 174.900 0.011 0.000 1.016 86 G CA -0.953 44.154 45.100 0.011 0.000 1.306 86 G HN 0.196 8.498 8.290 0.021 0.000 0.465 87 I N -1.498 119.081 120.570 0.014 0.000 3.191 87 I HA 0.684 4.856 4.170 0.003 0.000 0.313 87 I C -1.734 174.389 176.117 0.011 0.000 1.193 87 I CA -1.897 59.411 61.300 0.013 0.000 0.968 87 I CB 3.250 41.266 38.000 0.026 0.000 1.262 87 I HN -0.751 7.467 8.210 0.015 0.000 0.456 88 T N 3.904 118.461 114.554 0.006 0.000 2.841 88 T HA 0.401 4.750 4.350 -0.003 0.000 0.285 88 T C -1.228 173.478 174.700 0.010 0.000 0.991 88 T CA -0.507 61.593 62.100 -0.000 0.000 0.966 88 T CB 1.782 70.643 68.868 -0.012 0.000 0.962 88 T HN -0.099 8.142 8.240 0.002 0.000 0.438 89 L N 5.055 126.286 121.223 0.014 0.000 2.387 89 L HA 0.489 4.967 4.340 0.031 -0.119 0.266 89 L C -0.312 176.559 176.870 0.001 0.000 1.059 89 L CA -0.928 53.924 54.840 0.021 0.000 0.801 89 L CB 1.676 43.761 42.059 0.043 0.000 1.223 89 L HN 0.293 8.527 8.230 0.006 0.000 0.456 90 V N 1.524 121.442 119.914 0.006 0.000 2.532 90 V HA 0.060 4.185 4.120 0.009 0.000 0.295 90 V C -1.212 174.865 176.094 -0.030 0.000 1.041 90 V CA -0.464 61.846 62.300 0.016 0.000 0.926 90 V CB 1.239 33.133 31.823 0.118 0.000 0.992 90 V HN 0.249 8.443 8.190 0.006 0.000 0.457 91 D N 3.508 123.900 120.400 -0.013 0.000 3.602 91 D HA -0.067 4.556 4.640 -0.028 0.000 0.275 91 D C -1.314 174.999 176.300 0.022 0.000 1.348 91 D CA -0.430 53.564 54.000 -0.010 0.000 0.768 91 D CB 0.106 40.902 40.800 -0.007 0.000 1.373 91 D HN -0.076 8.292 8.370 -0.004 0.000 0.683 92 D N -0.338 120.081 120.400 0.031 0.000 5.070 92 D HA -0.241 4.420 4.640 0.034 0.000 0.239 92 D C -0.291 176.018 176.300 0.015 0.000 1.194 92 D CA 0.392 54.410 54.000 0.031 0.000 1.284 92 D CB 0.204 41.027 40.800 0.039 0.000 0.729 92 D HN -0.038 8.356 8.370 0.041 0.000 0.365 93 L N 2.712 123.932 121.223 -0.005 0.000 1.929 93 L HA -0.329 3.996 4.340 -0.026 0.000 0.229 93 L C 1.451 178.295 176.870 -0.043 0.000 1.086 93 L CA 1.954 56.777 54.840 -0.028 0.000 0.798 93 L CB -0.085 41.949 42.059 -0.041 0.000 0.898 93 L HN 0.259 8.490 8.230 0.001 0.000 0.436 94 E N -3.516 116.617 120.200 -0.112 0.000 5.660 94 E HA -0.364 3.761 4.350 -0.375 0.000 0.182 94 E C -0.162 176.281 176.600 -0.261 0.000 1.497 94 E CA 1.139 57.402 56.400 -0.228 0.000 2.554 94 E CB -0.368 29.281 29.700 -0.086 0.000 1.999 94 E HN 0.125 8.420 8.360 -0.109 0.000 0.440 95 H N -0.972 118.124 119.070 0.044 0.000 2.525 95 H HA 0.070 4.648 4.556 0.037 0.000 0.275 95 H C -0.431 174.961 175.328 0.106 0.000 0.984 95 H CA 0.105 56.181 56.048 0.048 0.000 1.264 95 H CB 0.249 30.026 29.762 0.025 0.000 1.432 95 H HN 0.204 8.367 8.280 -0.195 0.000 0.549 96 H N 0.315 119.413 119.070 0.046 0.000 2.542 96 H HA -0.349 4.136 4.556 -0.118 0.000 0.313 96 H C -1.612 173.738 175.328 0.036 0.000 0.960 96 H CA 1.133 57.168 56.048 -0.023 0.000 1.032 96 H CB -1.349 28.412 29.762 -0.002 0.000 1.620 96 H HN -0.027 8.296 8.280 0.125 0.033 0.346 97 H N 5.037 123.889 119.070 -0.362 0.000 3.225 97 H HA 0.099 4.525 4.556 -0.217 0.000 0.338 97 H C -0.794 174.393 175.328 -0.235 0.000 1.433 97 H CA 0.090 55.997 56.048 -0.235 0.000 1.648 97 H CB 0.875 30.597 29.762 -0.066 0.000 2.064 97 H HN -0.315 7.773 8.280 -0.321 0.000 0.587 98 H N 4.887 123.756 119.070 -0.335 0.000 2.357 98 H HA -0.125 4.356 4.556 -0.125 0.000 0.301 98 H C -0.059 175.132 175.328 -0.228 0.000 1.082 98 H CA 2.087 58.007 56.048 -0.214 0.000 1.342 98 H CB 0.569 30.242 29.762 -0.148 0.000 1.389 98 H HN 0.454 8.417 8.280 -0.529 0.000 0.511 99 H N -4.763 114.009 119.070 -0.497 0.000 1.754 99 H HA -0.050 4.306 4.556 -0.333 0.000 0.125 99 H C -0.408 174.692 175.328 -0.381 0.000 1.153 99 H CA 0.408 56.223 56.048 -0.388 0.000 0.855 99 H CB 0.771 30.474 29.762 -0.098 0.000 0.500 99 H HN -0.189 7.809 8.280 -0.470 0.000 0.250 100 H N 0.000 118.933 119.070 -0.228 0.000 2.539 100 H HA 0.000 4.528 4.556 -0.047 0.000 0.296 100 H CA 0.000 56.018 56.048 -0.050 0.000 1.023 100 H CB 0.000 29.777 29.762 0.026 0.000 1.292 100 H HN 0.000 8.346 8.280 0.110 0.000 0.496